MMsINC Database Search


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MMsINC code: MMs01146100

Type: Neutral
Formula: C₂₁H₂₇N₅O₂

SMILES:

O1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)Nc1ccccc1CC)C

InChI:

InChI=1/C21H27N5O2/c1-3-16-6-4-5-7-18(16)24-21(27)26-9-8-19-17(14-26)20(23-15(2)22-19)25-10-12-28-13-11-25/h4-7H,3,8-14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.799 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -3.52788	SlogP: 3.04056	Reactive groups: 0

Topological Properties
Globularity: 0.0708362	Sterimol/B1: 2.76701	Sterimol/B2: 4.10829	Sterimol/B3: 4.36582
Sterimol/B4: 7.26222	Sterimol/L: 15.7561

Surface and Volume Properties
Accessible surface: 653.789	Positive charged surface: 488.249	Negative charged surface: 165.54	Volume: 374.625
Hydrophobic surface: 560.079	Hydrophilic surface: 93.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.